Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5232
- Core Entity Id
- 9004
- Source Entity Count
- 1
- Preferred Name
- (3r)-5'-methoxyvestitol
- Name En
- Pubchem Id
- 5319496
- Smiles Canonical
- COC1=C(C=C(C(=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- URROMFHEVDBJIW-NSHDSACASA-N
- Inchi
- InChI=1S/C17H18O5/c1-20-16-7-13(14(19)8-17(16)21-2)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3/t11-/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C(=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC
- Cas Id
- Ob Score
- 83.0577
- Mol Logp
- 2.8337
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9120
- Polar Surface Area
- 68.1500
- Molecular Volume
- 238.3800
- Alogp
- 3.1790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-5'-Methoxyvestitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R)-5'-Methoxyvestitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-5'-Methoxyvestitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3r)-5'-methoxyvestitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r)-5'-methoxyvestitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-7-chromanol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)chroman-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3r)-5'-methoxyvestitol
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1087025
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1087025
Role
alias
Source
itcmdb_public
Preferred
No
Name
降真香; 降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-7-chromanol(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)chroman-7-olCHEMBL1087025降真香; 降香JIANG ZHEN XIANGOdorate Rosewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009537
Npass
NPC173660
Tcmid
14096
Tcmsp
MOL002939
Sym Map
SMIT05088
Pub Chem
5319496
Tcmbank
TCMBANKIN021126TCMBANKIN056538
Etcm Ingredient
(3R)-5'-Methoxyvestitol
Itcmdb Generated
ITX-INGREDIENT-D696A614D91CITX-INGREDIENT-643659514B91
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51602
Jx
1.86847
Jy
1.96086
Bic
0.71654
Cic
0.9434
Phi
4.24026
Sic
0.78844
Log D
3.162
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
3.179
Chi 0
15.6899
Chi 1
10.6177
Chi 2
9.46071
In Ch I
InChI=1S/C17H18O5/c1-20-16-7-13(14(19)8-17(16)21-2)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3/t11-/m0/s1
Mol Wt
302.326
Pmi X
106.773
Energy
33.88
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=C(C=C(C(=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC
Zagreb
116
Chi 3 C
1.49379
Chi 3 P
8.21705
Chi V 0
12.4975
Chi V 1
7.01621
Chi V 2
5.27008
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.59168
Mol Log P
2.833700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.312
Chi 3 Ch
0
Dipole X
2.35729
Dipole Y
-3.21911
Dipole Z
-0.21154
Iac Mean
1.41804
In Ch Ikey
URROMFHEVDBJIW-NSHDSACASA-N
Is Chiral
0
Ob Score
83.05771983.058
Suppress
0
Tcm Name
降真香; 降香
Admet Bbb
-0.254
Chi V 3 C
0.64559
Chi V 3 P
3.92975
Es Sum D O
0
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
3
Hbd Count
2
Iac Total
56.722
Jurs Rasa
0.69392
Jurs Rncg
0.18877
Jurs Rncs
9.82989
Jurs Rpcg
0.1771
Jurs Rpcs
1.32602
Jurs Rpsa
0.30607
Jurs Sasa
484.495
Jurs Tasa
336.204
Jurs Tpsa
148.29
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.21
Shadow Xz
49.1565
Shadow Yz
28.8966
Shadow Nu
3.7854
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5468.mol2
Reference
1289
Chi V 3 Ch
0
Dipole Mag
3.99552
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.746
Es Sum Ss O
16.195
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1479
Kappa 2 Am
6.15835
Kappa 3 Am
2.9306
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.432
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.869
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.094
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-64.7222
Jurs Dpsa 3
65.8885
Jurs Fnsa 1
0.56679
Jurs Fnsa 2
-1.0833
Jurs Fnsa 3
-0.11536
Jurs Fpsa 1
0.4332
Jurs Fpsa 2
0.26266
Jurs Fpsa 3
0.02063
Jurs Pnsa 1
274.608
Jurs Pnsa 2
-524.85
Jurs Pnsa 3
-55.8903
Jurs Ppsa 1
209.886
Jurs Ppsa 3
9.99821
Jurs Wnsa 1
133.046
Jurs Wnsa 2
-254.287
Jurs Wnsa 3
-27.0786
Jurs Wpsa 1
101.689
Jurs Wpsa 3
4.84408
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Admet Psa 2 D
68.421
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.15
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.01
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.179
Admet Ext Ppb
0.958883
Drug Likeness
0.912
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.02915
Shadow Xyfrac
0.56875
Shadow Xzfrac
0.73295
Shadow Yzfrac
0.73011
Strain Energy
33.73
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.115
Molecular Sasa
499.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9334
Shadow Ylength
9.40288
Shadow Zlength
4.20915
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C(=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC
Molecular Savol
439.081
Molecule Weight
302.35
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.678516
Admet Solubility
-3.794
Canonical Smiles
COC1=C(C=C(C(=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC
Herb Alias Names
CHEMBL1087025(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Minimized Energy
0.15
Molecular Weight
302.120
Molecular Volume
238.38
Molecular Weight
302.32 g/mol
Num Macro Chains
0
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.244
Admet Ext Hepatotoxic
-1.09272
Admet Unknown Alog P98
0
Molecular Surface Area
303.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
11.1683
Fda Maximum Daily Dose (Fdamdd)
0.957
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4149
Admet Ext Ppb Applicability#Mdpvalue
0.400285
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
9.13661
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000112
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.389365
Quantitative Estimate Of Drug Likeness（Qed）
0.912